SIMUROSERTIB

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Synonyms
Status
Molecule Category Free-form
UNII LST350G3XU

Structure

InChI Key XGVXKJKTISMIOW-ZDUSSCGKSA-N
Smiles Cc1n[nH]cc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1
InChI
InChI=1S/C17H19N5OS/c1-9-11(8-18-21-9)14-7-12-15(24-14)17(23)20-16(19-12)13-6-10-2-4-22(13)5-3-10/h7-8,10,13H,2-6H2,1H3,(H,18,21)(H,19,20,23)/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N5OS
Molecular Weight 341.44
AlogP 2.84
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 77.67
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Cell division cycle 7-related protein kinase inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- 430 - - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CDC7 family
- 0.26-43 0.424 - -
Enzyme Kinase Protein kinase regulatory subunit
- 0.26-43 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
81 0.26-430 0.424 - -

Target Conservation

Protein: Cell division cycle 7-related protein kinase
Description: Cell division cycle 7-related protein kinase
Organism : Homo sapiens
O00311 ENSG00000097046

Cross References

Resources Reference
ChEMBL CHEMBL4297644
DrugBank DB16330
FDA SRS LST350G3XU
Guide to Pharmacology 10317
PDB O1V
PubChem 135564531
SureChEMBL SCHEMBL12459022
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